Molecule

ID:5990

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉FN₄OS
Molecular Mass
334.4116632
Exact Mass
334.12636047
Charge
0
InChI
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
InChIKey
QOVMZMFNTIUFLU-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C
Isomeric Smiles
c1(ncc(cc1)C)NC(=S)NCCc1nccc(c1F)OCC
Calculated Properties
JChem
Acid pKa
10.934898
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0388005
LogD (pH = 7.4)
3.048044
Log P
3.0482867
Molar Refractivity
93.7442
Polarizability
35.137325
Polar Surface Area
59.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.64
LOG S
-4.9
Solubility (Water)
4.20e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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